MMsINC Database Search


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MMsINC code: MMs02159969

Type: Neutral
Formula: C₁₆H₁₂F₆N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H12F6N2O2/c17-15(18,19)10-2-1-3-12(8-10)23-13(25)6-7-24-9-11(16(20,21)22)4-5-14(24)26/h1-5,8-9H,6-7H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3575 kcal/mol

Physical Properties
Molecular Weight: 378.272 g/mol	logS: -4.61183	SlogP: 4.61	Reactive groups: 0

Topological Properties
Globularity: 0.0534383	Sterimol/B1: 2.70393	Sterimol/B2: 2.76598	Sterimol/B3: 4.32539
Sterimol/B4: 6.02815	Sterimol/L: 16.4306

Surface and Volume Properties
Accessible surface: 565.66	Positive charged surface: 213.758	Negative charged surface: 351.902	Volume: 290.875
Hydrophobic surface: 285.381	Hydrophilic surface: 280.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.